[2-(4-ethylphenyl)-2-oxoethyl] 4-methylbenzoate

C18H18O3 — CID 902784

IUPAC[2-(4-ethylphenyl)-2-oxoethyl] 4-methylbenzoate
SMILESCCc1ccc(C(=O)COC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H18O3/c1-3-14-6-10-15(11-7-14)17(19)12-21-18(20)16-8-4-13(2)5-9-16/h4-11H,3,12H2,1-2H3
InChIKeyLGARTISDHWHFCY-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.60
Rot. Bonds5

About [2-(4-ethylphenyl)-2-oxoethyl] 4-methylbenzoate

[2-(4-ethylphenyl)-2-oxoethyl] 4-methylbenzoate (PubChem CID 902784) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is [2-(4-ethylphenyl)-2-oxoethyl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-(4-ethylphenyl)-2-oxoethyl] 4-methylbenzoate
PubChem CID902784
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name[2-(4-ethylphenyl)-2-oxoethyl] 4-methylbenzoate
SMILESCCc1ccc(C(=O)COC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H18O3/c1-3-14-6-10-15(11-7-14)17(19)12-21-18(20)16-8-4-13(2)5-9-16/h4-11H,3,12H2,1-2H3
InChIKeyLGARTISDHWHFCY-UHFFFAOYSA-N
XLogP3.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(4-bromophenyl)-2-oxoethyl] 4-ethylbenzoate
CID 874966
[2-(4-ethylphenyl)-2-oxoethyl] 4-methoxybenzoate
CID 902766
ethyl 4-[2-(4-methylphenyl)acetyl]benzoate
CID 15182973
[2-(4-methylphenyl)-2-oxoethyl] 4-ethenylbenzoate
CID 139830728
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-methylbenzoate
CID 7971864
[2-(4-ethylphenyl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 1332079
ethyl 4-[(4-methylphenyl)methyl]benzoate
CID 53487512
[2-(4-ethylphenyl)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7355652
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
[2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] 4-ethylbenzoate
CID 95181161
[2-(4-ethylphenyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 2535527

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethylphenyl)-2-oxoethyl] 4-methylbenzoate?
The IUPAC name of [2-(4-ethylphenyl)-2-oxoethyl] 4-methylbenzoate (CID 902784) is [2-(4-ethylphenyl)-2-oxoethyl] 4-methylbenzoate.
What is the SMILES notation for [2-(4-ethylphenyl)-2-oxoethyl] 4-methylbenzoate?
The canonical SMILES for [2-(4-ethylphenyl)-2-oxoethyl] 4-methylbenzoate is CCc1ccc(C(=O)COC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [2-(4-ethylphenyl)-2-oxoethyl] 4-methylbenzoate?
The InChIKey is LGARTISDHWHFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c1-3-14-6-10-15(11-7-14)17(19)12-21-18(20)16-8-4-13(2)5-9-16/h4-11H,3,12H2,1-2H3.
What are the key properties of [2-(4-ethylphenyl)-2-oxoethyl] 4-methylbenzoate?
[2-(4-ethylphenyl)-2-oxoethyl] 4-methylbenzoate has a molecular weight of 282.34 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethylphenyl)-2-oxoethyl] 4-methylbenzoate is sourced from PubChem (CID 902784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).